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Crystallography

In silico repurposing of a Novobiocin derivative for activity against latency associated Mycobacterium tuberculosis drug target nicotinate-nucleotide adenylyl transferase (Rv2421c)

Ruben Cloete, Mohd Shahbaaz, Melanie Grobbelaar, Samantha L. Sampson, Alan Christoffels

published 02 Nov 2021

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Testing for saturation in qualitative evidence syntheses: An update of HIV adherence in Africa

Anke Rohwer, Lynn Hendricks, Sandy Oliver, Paul Garner

published 19 Oct 2021

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Structural analysis of the boronic acid β-lactamase inhibitor vaborbactam binding to Pseudomonas aeruginosa penicillin-binding protein 3

Vijay Kumar, Samantha L. Viviani, Jeeda Ismail, Shreya Agarwal, Robert A. Bonomo, Focco van den Akker

published 15 Oct 2021

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The structure of nontypeable Haemophilus influenzae SapA in a closed conformation reveals a constricted ligand-binding cavity and a novel RNA binding motif

Petra Lukacik, C. David Owen, Gemma Harris, Jani Reddy Bolla, Sarah Picaud, Irfan Alibay, Joanne E. Nettleship, Louise E. Bird, Raymond J. Owens, Philip C. Biggin, Panagis Filippakopoulos, Carol V. Robinson, Martin A. Walsh

published 15 Oct 2021

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Structural and functional characterization of Mpp75Aa1.1, a putative beta-pore forming protein from Brevibacillus laterosporus active against the western corn rootworm

Jean-Louis Kouadio, Stephen Duff, Michael Aikins, Meiying Zheng, Timothy Rydel, Danqi Chen, Eric Bretsnyder, Chunsheng Xia, Jun Zhang, Jason Milligan, Artem Evdokimov, Jeffrey Nageotte, Yong Yin, William Moar, Kara Giddings, Yoonseong Park, Agoston Jerga, Jeffrey Haas

published 11 Oct 2021

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In silico identification of natural product inhibitors against Octamer-binding transcription factor 4 (Oct4) to impede the mechanism of glioma stem cells

Chirasmita Nayak, Sanjeev Kumar Singh

published 06 Oct 2021

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The mechanism of complex formation between calmodulin and voltage gated calcium channels revealed by molecular dynamics

Shivani Yaduvanshi, Rya Ero, Veerendra Kumar

published 05 Oct 2021

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Identifying key determinants and dynamics of SARS-CoV-2/ACE2 tight interaction

Van A. Ngo, Ramesh K. Jha

published 28 Sep 2021

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The inhibitory effects of toothpaste and mouthwash ingredients on the interaction between the SARS-CoV-2 spike protein and ACE2, and the protease activity of TMPRSS2 in vitro

Riho Tateyama-Makino, Mari Abe-Yutori, Taku Iwamoto, Kota Tsutsumi, Motonori Tsuji, Satoru Morishita, Kei Kurita, Yukio Yamamoto, Eiji Nishinaga, Keiichi Tsukinoki

published 17 Sep 2021

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Dabrafenib, idelalisib and nintedanib act as significant allosteric modulator for dengue NS3 protease

R. V. Sriram Uday, Rajdip Misra, Annaram Harika, Sandip Dolui, Achintya Saha, Uttam Pal, V. Ravichandiran, Nakul C. Maiti

published 10 Sep 2021

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Differentiable molecular simulation can learn all the parameters in a coarse-grained force field for proteins

Joe G. Greener, David T. Jones

published 02 Sep 2021

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Perineuronal nets in HVC and plasticity in male canary song

Gilles Cornez, Shelley Valle, Ednei Barros dos Santos, Ioana Chiver, Wendt Müller, Gregory F. Ball, Charlotte A. Cornil, Jacques Balthazart

published 27 Aug 2021

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Investigation of organic impurity and its occurrence in industrial waste salt produced by physicochemical process

Zongwen Zhao, Wenbin Xu, Zhongbing Wang, Weining Qin, Jie Lei, Xinglin Guo, Jiang Long

published 20 Aug 2021

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